3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile

C21H27N3O2 — CID 131692689

IUPAC3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC3(CCC(CN4CCCCC4)CO3)C2)c1
InChIInChI=1S/C21H27N3O2/c22-12-17-5-4-6-19(11-17)20(25)24-15-21(16-24)8-7-18(14-26-21)13-23-9-2-1-3-10-23/h4-6,11,18H,1-3,7-10,13-16H2
InChIKeyPAXIEJDDDPRIMD-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.67
Rot. Bonds3

About 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile

3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile (PubChem CID 131692689) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
PubChem CID131692689
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC3(CCC(CN4CCCCC4)CO3)C2)c1
InChIInChI=1S/C21H27N3O2/c22-12-17-5-4-6-19(11-17)20(25)24-15-21(16-24)8-7-18(14-26-21)13-23-9-2-1-3-10-23/h4-6,11,18H,1-3,7-10,13-16H2
InChIKeyPAXIEJDDDPRIMD-UHFFFAOYSA-N
XLogP2.67
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(3-hydroxybenzoyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 131692664
(4-chlorophenyl)-[(7S)-7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124800891
3-[8-(2-oxo-2-pyrrolidin-1-ylethoxy)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
CID 131692647
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 131693794
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100

Frequently Asked Questions

What is the IUPAC name of 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile?
The IUPAC name of 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile (CID 131692689) is 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile.
What is the SMILES notation for 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile?
The canonical SMILES for 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC3(CCC(CN4CCCCC4)CO3)C2)c1.
What is the InChIKey of 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile?
The InChIKey is PAXIEJDDDPRIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-12-17-5-4-6-19(11-17)20(25)24-15-21(16-24)8-7-18(14-26-21)13-23-9-2-1-3-10-23/h4-6,11,18H,1-3,7-10,13-16H2.
What are the key properties of 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile?
3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile is sourced from PubChem (CID 131692689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).